Phase Transitions and Their Interaction with Dislocations in Silicon

  • Valery I. LevitasEmail author
  • Hao ChenEmail author
  • Liming Xiong
Conference paper
Part of the The Minerals, Metals & Materials Series book series (MMMS)


In this paper, phase transformations (PTs) in silicon were investigated through molecular dynamics (MD) using Tersoff potential. In the first step, simulations of PTs in single crystal silicon under various stress-controlled loading were carried out. Results shows that all instability points under various stress states are described by criteria, which are linear in the space of normal stresses. There is a region in the stress space in which conditions for direct and reverse PTs coincide and a unique homogeneous phase transition (without nucleation) can be realized. Finally, phase transition in bi-crystalline silicon with a dislocation pileup along the grain boundary (GB) was carried out. Results showed that the phase transition pressure first decreases linearly with the number of dislocation pileups and then reaches a plateau with the accumulation of dislocations in the pileup. The maximum reduction of phase transition pressure is 30% compared to that for perfect single crystalline silicon.


Molecular dynamics Phase transition criteria Homogeneous phase transition Triaxial loading Phase transition pressure Grain boundary Dislocation pileup 



The support of NSF (DMR-1434613 and CMMI-1536925), ARO (W911NF-12-1-0340), and Iowa State University (Schafer 2050 Challenge Professorship) is gratefully acknowledged.


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Copyright information

© The Minerals, Metals & Materials Society 2018

Authors and Affiliations

  1. 1.Departments of Aerospace Engineering, Mechanical Engineering, and Material Science and EngineeringIowa State UniversityAmesUSA
  2. 2.Division of Materials Science and Engineering, Ames LaboratoryAmesUSA
  3. 3.Department of Aerospace EngineeringIowa State UniversityAmesUSA

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